Efficient parallel algorithms for molecular dynamics simulations using variable charge transfer electrostatic potentials

• Published in: International journal of quantum chemistry Vol. 80; no. 4-5; pp. 733 - 742
• Main Authors: Keffer, D. J., Mintmire, J. W.
• Format: Journal Article
• Language: English
• Published: New York John Wiley & Sons, Inc 2000
• Subjects: alumina; electrostatic potential; molecular dynamics; parallel algorithm; simulation

We present an algorithm developed for the efficient computation on parallel computers of molecular dynamics simulations of materials with electrostatic potentials that allow for dynamic charge evolution. This algorithm combines a hierarchical cell multipole method for the fast evaluation of the elec...